Search found 39 matches
- Tue Jan 10, 2012 11:16 pm
- Forum: VTSTTools
- Topic: VTST 2.x code updates
- Replies: 30
- Views: 396328
Re: VTST 2.0 code update
The SS-NEB has been updated to include external pressure set by the PSTRESS tag. A word of caution here is because of the way the VASP's optimizers are bypassed (IBRION=3, POTIM=0.0) VASP determines convergence based only on force components so it is important to check convergence of the stress tens...
- Tue Jan 03, 2012 6:51 pm
- Forum: VTSTTools
- Topic: VTST 2.x code updates
- Replies: 30
- Views: 396328
Re: VTST 2.0 code update
PSTRESS is added to the stress tensor after VASP calls the solid-state NEB. Thus it is not accounted for in the projections or the optimizers which work with the NEB. I am working on including this and will post again once it is solved.
- Tue Oct 11, 2011 3:13 pm
- Forum: VTSTTools
- Topic: the difference of energy in nebss.dat and nebefs.pl
- Replies: 1
- Views: 6912
Re: the difference of energy in nebss.dat and nebefs.pl
In the nebefs.pl script the last column is the energy relative to the first image this will get written to nebefs.dat when running nebresults.pl ... print " Image Force Stress Volume Magnet Rel Energy \n"; In the nebss.dat file the information printed is a normalized version of the path: ....
- Tue Sep 13, 2011 10:10 pm
- Forum: VTSTTools
- Topic: vasp 5.2.11
- Replies: 5
- Views: 17552
Re: vasp 5.2.11
the scalapack function is dlasrt2 in david_inner.F and can be switch with the lapack version dlasrt
- Thu Sep 08, 2011 1:51 pm
- Forum: VTSTTools
- Topic: quick min algorithem; peridoic spikes
- Replies: 3
- Views: 11381
Re: quick min algorithem; peridoic spikes
I would be very surprised if your step size was hitting the MAXMOVE parameter. In the Austin version of quick-min the TIMESTEP is the correct flag to change. Making this smaller will keep your images from building up velocity as quickly and they will have a smoother interaction with the potential.
- Thu Sep 08, 2011 1:38 pm
- Forum: VTSTTools
- Topic: visualise movie.xyz
- Replies: 2
- Views: 9950
Re: visualise movie.xyz
jmol will also do this frame by frame
- Thu Sep 08, 2011 1:36 pm
- Forum: VTSTTools
- Topic: chg2cube.pl - strange result
- Replies: 10
- Views: 23743
Re: chg2cube.pl - strange result
you should consider using vmd
- Wed Sep 07, 2011 3:27 pm
- Forum: VTSTTools
- Topic: VTST 2.x code updates
- Replies: 30
- Views: 396328
Re: VTST 2.0 code update
It should be able to handle this case:
You should set:
ICHAIN=0
IMAGES =?
LNEBCELL=.TRUE.
IOPT = 3
http://theory.cm.utexas.edu/vtsttools/neb/
You should set:
ICHAIN=0
IMAGES =?
LNEBCELL=.TRUE.
IOPT = 3
http://theory.cm.utexas.edu/vtsttools/neb/
- Tue Aug 03, 2010 8:59 pm
- Forum: VTSTTools
- Topic: cif2pos.pl script
- Replies: 6
- Views: 19631
Re: cif2pos.pl script
The script right now only converts cif files that are in p1 symmetry. If you send me your cif file I will attempt to see what is going on. The most current version can be checked out in svn. http://theory.cm.utexas.edu/henkelman/code/
- Thu Apr 29, 2010 8:45 pm
- Forum: VTSTTools
- Topic: chg2cube.pl - strange result
- Replies: 10
- Views: 23743
Re: chg2cube.pl - strange result
Nice catch. There was a bug causing the script to skip numbers that ended in a period. The bug has been fixed. And the file has been updated in CVS.
- Mon Apr 26, 2010 4:00 pm
- Forum: VTSTTools
- Topic: chg2cube.pl - strange result
- Replies: 10
- Views: 23743
Re: chg2cube.pl - strange result
can you zip the file so it will transfer faster? We have been getting some time out errors
- Thu Dec 17, 2009 5:25 pm
- Forum: VTSTTools
- Topic: Follow-up NEB questions: Job convergence and optimization
- Replies: 2
- Views: 11339
Re: Follow-up NEB questions: Job convergence and optimization
We typically decide that the energy is converged on a force criteria because the NEB is really defined for via forces. And in this example your forces are still fairly high I would typically run my INCAR something like this IMAGES=4 ICHAIN=0 LCLIMB=.TRUE. # you are going to want this turned on to qu...
- Sat Dec 05, 2009 6:42 pm
- Forum: VTSTTools
- Topic: problem related to the setup of images from nebmake.pl
- Replies: 3
- Views: 11102
Re: problem related to the setup of images from nebmake.pl
not that I am know of but what I do is convert one geometry and then use that geometry to make all my other states.
- Sat Dec 05, 2009 6:40 pm
- Forum: VTSTTools
- Topic: Questions realted to NEB images and restart NEB calcualtion
- Replies: 2
- Views: 15673
Re: Questions realted to NEB images and restart NEB calcualtion
1. If you start a normal relaxation at each of the images of an neb the result will be that all your images will minimize to either the initial state or the final state. Thus you can not calculate the TS this way. 2. In my experience 16 images far exceeds the number of images needed for a typical pa...
- Fri Dec 04, 2009 3:59 pm
- Forum: VTSTTools
- Topic: problem related to the setup of images from nebmake.pl
- Replies: 3
- Views: 11102
Re: problem related to the setup of images from nebmake.pl
The nebmake.pl script linearly interpolates the images between the initial and finial POSCAR. Typically something unexpected like the cluster of atoms jetting up vertically from the surface, is do to the atoms not being in the same order for the two original POSCAR files. 1) unrealistic intermediate...